N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H21N5O2S — CID 50833691

IUPACN-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccccc1NC(=O)CSc1nnc2ccc(C(=O)NCc3ccccc3)cn12
InChIInChI=1S/C23H21N5O2S/c1-16-7-5-6-10-19(16)25-21(29)15-31-23-27-26-20-12-11-18(14-28(20)23)22(30)24-13-17-8-3-2-4-9-17/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyWCCVDUYHFSIEIV-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.70
Rot. Bonds7

About N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 50833691) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID50833691
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccccc1NC(=O)CSc1nnc2ccc(C(=O)NCc3ccccc3)cn12
InChIInChI=1S/C23H21N5O2S/c1-16-7-5-6-10-19(16)25-21(29)15-31-23-27-26-20-12-11-18(14-28(20)23)22(30)24-13-17-8-3-2-4-9-17/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29)
InChIKeyWCCVDUYHFSIEIV-UHFFFAOYSA-N
XLogP3.70
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743648
N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
3-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 27373387
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50833345
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N-(4-methylphenyl)-3-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 171146029
2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 8010305
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 43813012
3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 46507756

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 50833691) is N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1ccccc1NC(=O)CSc1nnc2ccc(C(=O)NCc3ccccc3)cn12.
What is the InChIKey of N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is WCCVDUYHFSIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-16-7-5-6-10-19(16)25-21(29)15-31-23-27-26-20-12-11-18(14-28(20)23)22(30)24-13-17-8-3-2-4-9-17/h2-12,14H,13,15H2,1H3,(H,24,30)(H,25,29).
What are the key properties of N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 50833691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).